| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature |
| Song Ting(宋婷)a), Sun Xiao-Wei(孙小伟)a) †, Liu Zi-Jiang(刘子江)b), Li Jian-Feng(李建丰)a), and Tian Jun-Hong(田俊红)a) |
a. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;
b. Department of Physics, Lanzhou City University, Lanzhou 730070, China |
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Abstract The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model (SM) potential and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.
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Received: 16 July 2011
Revised: 23 October 2011
Accepted manuscript online:
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PACS:
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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31.15.A-
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(Ab initio calculations)
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03.75.Hh
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(Static properties of condensates; thermodynamical, statistical, and structural properties)
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91.60.Gf
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(High-pressure behavior)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11164013 and 11064007), the Natural Science Foundation of Gansu Province, China (Grant Nos. 014RJZA046 and 0803RJZA106), and the Program for Longyuan Youth Innovation Talents of the Gansu Province, China. |
Corresponding Authors:
Sun Xiao-Wei,sunxw_lzjtu@126.com
E-mail: sunxw_lzjtu@126.com
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Cite this article:
Song Ting(宋婷), Sun Xiao-Wei(孙小伟), Liu Zi-Jiang(刘子江), Li Jian-Feng(李建丰), and Tian Jun-Hong(田俊红) Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature 2012 Chin. Phys. B 21 037103
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